1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea

C28H28ClN7O2S — CID 58752058

About 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea

1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea (PubChem CID 58752058) has the molecular formula C28H28ClN7O2S and a molecular weight of 562.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea
• PubChem CID: 58752058
• Molecular Formula: C28H28ClN7O2S
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3ccc(Cl)cc3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C28H28ClN7O2S/c29-21-10-12-22(13-11-21)35-28(37)33-17-19-6-8-20(9-7-19)25-18-32-27-34-23-4-3-5-24(16-23)39(30,38)15-2-1-14-31-26(25)36-27/h3-13,16,18,30H,1-2,14-15,17H2,(H2,33,35,37)(H2,31,32,34,36)
• InChIKey: GYTBZYGFCGNKIH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 131.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea (CID 58752058) is 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3ccc(Cl)cc3)cc2)Nc2cccc1c2.

What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea?

The InChIKey is GYTBZYGFCGNKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2S/c29-21-10-12-22(13-11-21)35-28(37)33-17-19-6-8-20(9-7-19)25-18-32-27-34-23-4-3-5-24(16-23)39(30,38)15-2-1-14-31-26(25)36-27/h3-13,16,18,30H,1-2,14-15,17H2,(H2,33,35,37)(H2,31,32,34,36).

What are the key properties of 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea?

1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea has a molecular weight of 562.10 g/mol, XLogP of 6.47, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea is sourced from PubChem (CID 58752058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).